REMARK Name = BDB045232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.491 -2.273 1.323 0.00 0.00 +0.115 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.164 -0.891 1.289 0.00 0.00 +0.050 C ATOM 3 C LIG 1 -1.579 -0.912 1.858 0.00 0.00 +0.138 C ATOM 4 C LIG 1 -1.823 0.566 2.196 0.00 0.00 +0.112 C ATOM 5 N LIG 1 -0.505 1.236 2.241 0.00 0.00 -0.313 NA ATOM 6 H LIG 1 -0.416 1.801 1.394 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 0.498 0.157 2.167 0.00 0.00 +0.088 C BRANCH 3 8 ATOM 8 O LIG 1 -2.466 -1.440 0.874 0.00 0.00 -0.370 OA BRANCH 8 9 ATOM 9 C LIG 1 -3.677 -1.968 1.418 0.00 0.00 +0.195 C BRANCH 9 10 ATOM 10 C LIG 1 -4.700 -0.897 1.685 0.00 0.00 -0.021 A ATOM 11 C LIG 1 -5.168 -0.090 0.634 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -6.126 0.914 0.849 0.00 0.00 -0.018 A ATOM 13 C LIG 1 -6.609 1.094 2.155 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -6.154 0.298 3.208 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.206 -0.696 2.974 0.00 0.00 +0.006 A BRANCH 12 16 ATOM 16 C LIG 1 -6.611 1.752 -0.260 0.00 0.00 -0.018 A ATOM 17 C LIG 1 -5.715 2.466 -1.075 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -6.168 3.267 -2.135 0.00 0.00 -0.050 A ATOM 19 C LIG 1 -5.192 4.046 -2.965 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -7.543 3.369 -2.371 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -8.447 2.667 -1.577 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -7.984 1.864 -0.532 0.00 0.00 +0.008 A ENDBRANCH 12 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 24 ATOM 23 C LIG 1 2.919 -2.105 1.552 0.00 0.00 +0.247 C ATOM 24 N LIG 1 1.822 -2.285 0.698 0.00 0.00 -0.295 N ATOM 25 O LIG 1 2.829 -2.044 2.776 0.00 0.00 -0.270 OA BRANCH 23 30 ATOM 26 C LIG 1 5.782 -0.687 -0.445 0.00 0.00 +0.163 A ATOM 27 C LIG 1 6.826 -1.564 -0.074 0.00 0.00 +0.162 A ATOM 28 C LIG 1 6.576 -2.600 0.835 0.00 0.00 +0.050 A ATOM 29 C LIG 1 5.295 -2.782 1.360 0.00 0.00 +0.017 A ATOM 30 C LIG 1 4.264 -1.931 0.968 0.00 0.00 +0.041 A ATOM 31 C LIG 1 4.505 -0.872 0.089 0.00 0.00 +0.062 A BRANCH 27 32 ATOM 32 O LIG 1 8.049 -1.318 -0.648 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 9.117 -2.200 -0.332 0.00 0.00 +0.277 C ENDBRANCH 27 32 BRANCH 26 34 ATOM 34 O LIG 1 6.126 0.329 -1.305 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 5.087 1.121 -1.883 0.00 0.00 +0.231 C BRANCH 35 36 ATOM 36 C LIG 1 4.786 2.336 -1.007 0.00 0.00 +0.069 C BRANCH 36 37 ATOM 37 C LIG 1 3.686 3.205 -1.594 0.00 0.00 +0.163 C BRANCH 37 39 ATOM 38 C LIG 1 1.401 3.233 -2.167 0.00 0.00 +0.193 C ATOM 39 O LIG 1 2.487 2.437 -1.708 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 23 30 BRANCH 24 40 ATOM 40 C LIG 1 1.953 -2.819 -0.681 0.00 0.00 +0.070 C ATOM 41 C LIG 1 1.829 -4.346 -0.687 0.00 0.00 +0.028 C ATOM 42 C LIG 1 0.980 -2.182 -1.673 0.00 0.00 +0.028 C ENDBRANCH 24 40 ENDBRANCH 1 24 TORSDOF 14